PubChemLite - Malyngamide k (C24H38ClNO3)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/C1=CCCCC1=O)OC

InChI

InChI=1S/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28)/b9-7+,20-18-/t21-/m0/s1

InChIKey

MFDHYPQDDSVRFS-KLNBHVKMSA-N

Compound name

(E,7S)-N-[(E)-3-chloro-2-(6-oxocyclohexen-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	424.26131	210.3
[M+Na]+	446.24325	210.6
[M-H]-	422.24675	210.8
[M+NH4]+	441.28785	220.6
[M+K]+	462.21719	204.1
[M+H-H2O]+	406.25129	202.8
[M+HCOO]-	468.25223	222.0
[M+CH3COO]-	482.26788	229.8
[M+Na-2H]-	444.22870	204.2
[M]+	423.25348	213.9
[M]-	423.25458	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.26131

210.3

[M+Na]+

446.24325

210.6

[M-H]-

422.24675

210.8

[M+NH4]+

441.28785

220.6

[M+K]+

462.21719

204.1

[M+H-H2O]+

406.25129

202.8

[M+HCOO]-

468.25223

222.0

[M+CH3COO]-

482.26788

229.8

[M+Na-2H]-

444.22870

204.2

[M]+

423.25348

213.9

[M]-

423.25458

213.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Malyngamide k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe